Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Orientational Dynamics and Dielectric Response of Nanopore Water
Authors:
Kofinger, J; Dellago, C
Author Full Names:
Koefinger, Juergen; Dellago, Christoph
Source:
PHYSICAL REVIEW LETTERS 103 (8): Art. No. 080601 AUG 21 2009
Language:
English
Document Type:
Article
KeyWords Plus:
BORON-NITRIDE NANOTUBE; CARBON NANOTUBES; CONDUCTION; TRANSPORT; PORES
Abstract:
We present numerical calculations, simulation results, and analytical considerations for the frequency-dependent dielectric constant of single-file water in narrow nanopores, described by a recently developed dipole lattice model. We find Debye relaxation over all length scales with relaxation times that strongly depend on pore length. This behavior is analyzed in terms of the dynamics of orientational defects leading to simple quantitative expressions for the static dielectric susceptibility and the relaxation time in the limits of short and long pores. Based on these formulas, we suggest how the predicted macroscopic order of nanopore water can be probed via dielectric spectroscopy and explain how the excitation energy, diffusion constant, and effective interaction of the defects that destroy the order can be extracted from such measurements.
Reprint Address:
Kofinger, J, Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria.
Research Institution addresses:
[Koefinger, Juergen] Univ Vienna, Fac Phys, A-1090 Vienna, Austria; Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
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Cited Reference Count:
28
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Multidisciplinary
ISSN:
0031-9007
DOI:
10.1103/PhysRevLett.103.080601
IDS Number:
487PY
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Title:
The effect of Fe doping on adsorption of CO2/N-2 within carbon nanotubes: a density functional theory study with dispersion corrections
Authors:
Du, AJ; Sun, CH; Zhu, ZH; Lu, GQ; Rudolph, V; Smith, SC
Author Full Names:
Du, A. J.; Sun, C. H.; Zhu, Z. H.; Lu, G. Q.; Rudolph, V.; Smith, Sean C.
Source:
NANOTECHNOLOGY 20 (37): Art. No. 375701 SEP 16 2009
Language:
English
Document Type:
Article
KeyWords Plus:
MEMBRANES; FLUX
Abstract:
An ab initio density functional theory (DFT) study with correction for dispersive interactions was performed to study the adsorption of N-2 and CO2 inside an (8, 8) single-walled carbon nanotube. We find that the approach of combining DFT and van der Waals correction is very effective for describing the long-range interaction between N-2/CO2 and the carbon nanotube (CNT). Surprisingly, exohedral doping of an Fe atom onto the CNT surface will only affect the adsorption energy of the quadrupolar CO2 molecule inside the CNT (20-30%), and not that of molecular N-2. Our results suggest the feasibility of enhancement of CO2/N-2 separation in CNT-based membranes by using exohedral doping of metal atoms.
Reprint Address:
Du, AJ, Univ Queensland, AIBN, Ctr Computat Mol Sci, Bldg 75, Brisbane, Qld 4072, Australia.
Research Institution addresses:
[Du, A. J.; Sun, C. H.; Smith, Sean C.] Univ Queensland, AIBN, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia; [Du, A. J.; Sun, C. H.; Lu, G. Q.; Smith, Sean C.] Univ Queensland, AIBN, ARC Ctr Funct Nanomat, Brisbane, Qld 4072, Australia; [Zhu, Z. H.; Rudolph, V.] Univ Queensland, Sch Engn, Div Chem Engn, Brisbane, Qld 4072, Australia
E-mail Address:
a.du@uq.edu.au; z.zhu@uq.edu.au; s.smith@uq.edu.au
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Cited Reference Count:
22
Times Cited:
0
Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Subject Category:
Engineering, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied
ISSN:
0957-4484
DOI:
10.1088/0957-4484/20/37/375701
IDS Number:
488GR
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Title:
Reorientation of Water Inside Carbon Nanorings by Large Angular Jumps
Authors:
Mukherjee, B; Maiti, PK; Dasgupta, C; Sood, AK
Author Full Names:
Mukherjee, Biswaroop; Maiti, Prabal K.; Dasgupta, Chandan; Sood, A. K.
Source:
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 9 (9): 5303-5306 SEP 2009
Language:
English
Document Type:
Proceedings Paper
Author Keywords:
MD Simulation; Carbon Nanoring; Orientational Dynamics
KeyWords Plus:
CONDUCTION; DYNAMICS; MOLECULES; MECHANISM; CHANNEL; PROTON; MODELS; ORDER
Abstract:
Molecular dynamics simulations of the orientational dynamics of water molecules confined inside narrow carbon nanorings reveal that reorientational relaxation is mediated by large amplitude angular jumps. The distribution of waiting time between jumps peaks at about 60 fs, and has a slowly decaying exponential tail with a timescale of about 440 fs. These time scales are much faster than the mean waiting time between jumps of the water molecules in bulk.
Reprint Address:
Sood, AK, Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India.
Research Institution addresses:
[Mukherjee, Biswaroop; Maiti, Prabal K.; Dasgupta, Chandan; Sood, A. K.] Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India; [Mukherjee, Biswaroop; Dasgupta, Chandan] Jawaharlal Nehru Ctr Adv Sci Res, Condensed Matter Theory Unit, Bangalore 560064, Karnataka, India
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Cited Reference Count:
16
Times Cited:
0
Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
ISSN:
1533-4880
DOI:
10.1166/jnn.2009.1124
IDS Number:
487XD
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Title:
A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water
Authors:
Redmill, PS; Capps, SL; Cummings, PT; McCabe, C
Author Full Names:
Redmill, Patrick S.; Capps, Shannon L.; Cummings, Peter T.; McCabe, Clare
Source:
CARBON 47 (12): 2865-2874 OCT 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; C-60 FULLERENE; SOLVENT MIXTURES; PHASE-EQUILIBRIA; ORGANIC-SOLVENTS; SOLUBILITY; ALKANES; C-70; GENOTOXICITY; SIMULATIONS
Abstract:
The Gibbs free energy of solvation (Delta G(solv)) for C-60, and six other idealized, non-functionalized, fullerene particles of differing size and shape has been determined in octanol and water solvents from molecular dynamics simulations using thermodynamic integration. In particular, we have studied Buckminster fullerene (C-60) and open and capped carbon nanotubes of different aspect ratios and solvent accessible surface areas. Knowledge of the Delta G(solv) of a molecule in octanol and water can be used to understand the partitioning of the molecule between organic and aqueous phases and is one of several parameters used to model the fate of chemicals in the natural environment. The simulations were performed at ambient conditions, i.e., a temperature of 25 degrees C and a pressure of 1 bar. The fullerene molecules are all found to have a very high Delta G(solv) in water, and a very low Delta G(solv) in octanol, suggesting a strong preference for the organic phase. From !
a comparison of the results for capped and uncapped carbon nanotubes we found that the uncapped tubes exhibit significantly higher Delta G(solv) than capped tubes. Furthermore, for capped carbon nanotubes, hydrophobic/organophilic shifts are observed with increasing excluded volume and solvent accessible surface area. (C) 2009 Elsevier Ltd. All rights reserved.
Reprint Address:
McCabe, C, Vanderbilt Univ, Dept Chem & Biomol Engn, 221 Kirkland Hall, Nashville, TN 37235 USA.
Research Institution addresses:
[Redmill, Patrick S.; Capps, Shannon L.; Cummings, Peter T.; McCabe, Clare] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA; [Cummings, Peter T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA; [McCabe, Clare] Vanderbilt Univ, Dept Chem, Nashville, TN 37235 USA
E-mail Address:
c.mccabe@vanderbilt.edu
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Cited Reference Count:
56
Times Cited:
0
Publisher:
PERGAMON-ELSEVIER SCIENCE LTD; THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary
ISSN:
0008-6223
DOI:
10.1016/j.carbon.2009.06.040
IDS Number:
489OT
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